Record Information |
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Version | 1.0 |
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Created at | 2022-09-09 10:17:20 UTC |
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Updated at | 2022-09-09 10:17:21 UTC |
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NP-MRD ID | NP0283149 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | (3as,4s,6s,8s,8as)-6,8-dihydroxy-8-methyl-4'-methylidene-1,3a,5,6,7,8a-hexahydrospiro[azulene-4,2'-oxolan]-5'-one |
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Description | (3AS,4S,6S,8S,8aS)-6,8-dihydroxy-8-methyl-4'-methylidene-3a,5,6,7,8,8a-hexahydro-1H-spiro[azulene-4,2'-oxolane]-5'-one belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. (3as,4s,6s,8s,8as)-6,8-dihydroxy-8-methyl-4'-methylidene-1,3a,5,6,7,8a-hexahydrospiro[azulene-4,2'-oxolan]-5'-one is found in Richteria pyrethroides. It was first documented in 2022 (PMID: 36113990). Based on a literature review a significant number of articles have been published on (3aS,4S,6S,8S,8aS)-6,8-dihydroxy-8-methyl-4'-methylidene-3a,5,6,7,8,8a-hexahydro-1H-spiro[azulene-4,2'-oxolane]-5'-one (PMID: 36113989) (PMID: 36113988) (PMID: 36113987) (PMID: 36113986). |
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Structure | C[C@]1(O)C[C@H](O)C[C@@]2(CC(=C)C(=O)O2)[C@H]2C=CC[C@H]12 InChI=1S/C15H20O4/c1-9-6-15(19-13(9)17)8-10(16)7-14(2,18)11-4-3-5-12(11)15/h3,5,10-12,16,18H,1,4,6-8H2,2H3/t10-,11-,12-,14-,15-/m0/s1 |
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Synonyms | Not Available |
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Chemical Formula | C15H20O4 |
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Average Mass | 264.3210 Da |
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Monoisotopic Mass | 264.13616 Da |
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IUPAC Name | (3aS,4S,6S,8S,8aS)-6,8-dihydroxy-8-methyl-4'-methylidene-3a,5,6,7,8,8a-hexahydro-1H-spiro[azulene-4,2'-oxolane]-5'-one |
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Traditional Name | (3aS,4S,6S,8S,8aS)-6,8-dihydroxy-8-methyl-4'-methylidene-1,3a,5,6,7,8a-hexahydrospiro[azulene-4,2'-oxolane]-5'-one |
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CAS Registry Number | Not Available |
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SMILES | C[C@]1(O)C[C@H](O)C[C@@]2(CC(=C)C(=O)O2)[C@H]2C=CC[C@H]12 |
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InChI Identifier | InChI=1S/C15H20O4/c1-9-6-15(19-13(9)17)8-10(16)7-14(2,18)11-4-3-5-12(11)15/h3,5,10-12,16,18H,1,4,6-8H2,2H3/t10-,11-,12-,14-,15-/m0/s1 |
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InChI Key | PUTRCODLHXBWBL-YLXLXVFQSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactones |
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Sub Class | Gamma butyrolactones |
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Direct Parent | Gamma butyrolactones |
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Alternative Parents | |
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Substituents | - Gamma butyrolactone
- Cyclic alcohol
- Tertiary alcohol
- Tetrahydrofuran
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Oxacycle
- Organooxygen compound
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Concha-Miranda M, Tang W, Hartmann K, Brecht M: Large-scale mapping of vocalization-related activity in the functionally diverse nuclei in rat posterior brainstem. J Neurosci. 2022 Sep 16. pii: JNEUROSCI.0813-22.2022. doi: 10.1523/JNEUROSCI.0813-22.2022. [PubMed:36113990 ]
- Kausto J, Gluschkoff K, Turunen J, Selinheimo S, Peutere L, Vaananen A: Psychotherapy and change in mental health-related work disability: a prospective Finnish population-level register-based study with a quasi-experimental design. J Epidemiol Community Health. 2022 Sep 16. pii: jech-2022-218941. doi: 10.1136/jech-2022-218941. [PubMed:36113989 ]
- Meulemans L, Baert Desurmont S, Waill MC, Castelain G, Killian A, Hauchard J, Frebourg T, Coulet F, Martins A, Muleris M, Gaildrat P: Comprehensive RNA and protein functional assessments contribute to the clinical interpretation of MSH2 variants causing in-frame splicing alterations. J Med Genet. 2022 Sep 16. pii: jmg-2022-108576. doi: 10.1136/jmg-2022-108576. [PubMed:36113988 ]
- Otsuji S, Nishio Y, Tsujita M, Rio M, Huber C, Anton-Plagaro C, Mizuno S, Kawano Y, Miyatake S, Simon M, van Binsbergen E, van Jaarsveld RH, Matsumoto N, Cormier-Daire V, J Cullen P, Saitoh S, Kato K: Clinical diversity and molecular mechanism of VPS35L-associated Ritscher-Schinzel syndrome. J Med Genet. 2022 Sep 16. pii: jmg-2022-108602. doi: 10.1136/jmg-2022-108602. [PubMed:36113987 ]
- Crul M, Breukels O: Safe handling of cytostatic drugs: recommendations from independent science. Eur J Hosp Pharm. 2022 Sep 16. pii: ejhpharm-2022-003469. doi: 10.1136/ejhpharm-2022-003469. [PubMed:36113986 ]
- LOTUS database [Link]
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